! wb97x-d3
! def2-TZVPP
! def2/J RIJCOSX GRIDX6 NOFINALGRIDX
! grid4 nofinalgrid
! scfconv7
! smallprint printgap noloewdin
! NOSOSCF
%MaxCore 8000
%output
       print[P_BondOrder_M] 1
       print[P_Mayer] 1
       print[P_basis] 2
end
%pal
    nprocs 8
end
%cpcm
    smd    true
    smdsolvent "WATER"
end
*xyz 0 1
S   -2.0319155045   0.6518214850   1.7508323165
O    4.7908156254  -0.1678956608  -0.4936364962
O   -2.8061367590   1.8107838420   1.3488012401
O   -2.0095457592   0.2452151247   3.1382325425
O    1.2082545197   2.6294395900  -0.1433166100
O    0.3820712091  -1.0283806232   1.7445451927
O   -3.8073608864   1.1839293419  -1.8071920200
O   -1.5972473881   1.2494698344  -1.4619485562
N    3.1937595658   1.4784378211  -0.5143664579
N    1.6618393749   0.4585388177   0.6030787512
N   -0.4729361061   1.0226018361   1.2733862921
N    2.7127668293  -0.4259675936   0.5208593283
C   -2.5190191391  -0.7322781931   0.7593917722
C    3.5954611205   0.2239467172  -0.1490064635
C   -2.8717055848  -0.5551302260  -0.5796277956
C    1.9299209665   1.6551118357  -0.0376525514
C    0.5027437382   0.0650603740   1.2522918417
C    5.1808394712  -1.5166929127  -0.1561039978
C   -2.6447401971  -1.9650950073   1.3790704684
C    4.6164524140  -2.5352261655  -1.1237582394
C    3.9629960382   2.4516441820  -1.2600822541
C   -3.3510869953  -1.6463382344  -1.2896812361
C   -3.1099492195  -3.0485741585   0.6495306567
C   -3.4594214367  -2.8890583698  -0.6804767200
C   -2.6757363494   0.7329437296  -1.3106451004
C    5.0833929780  -3.9341617576  -0.7488235208
C   -3.7508973475   2.3867050420  -2.5848196285
H   -0.3488615053   1.8873429265   0.7428085797
H    4.8894020652  -1.7322164091   0.8737310419
H    6.2681750641  -1.5001091061  -0.2020699041
H   -2.3912256539  -2.0905350761   2.4212584578
H    3.5254980385  -2.5009422546  -1.1181799915
H    4.9430249349  -2.2920203339  -2.1370186974
H    4.2108793906   2.0675682733  -2.2461769986
H    3.3636137172   3.3489872694  -1.3761397410
H    4.8739595653   2.7076339190  -0.7253545522
H   -3.6278820378  -1.5345930905  -2.3292294380
H   -3.2015044194  -4.0133007994   1.1279590944
H   -3.8251566225  -3.7313653086  -1.2509525313
H    6.1715766443  -4.0118307125  -0.7625120104
H    4.7420948630  -4.2151921162   0.2485428319
H    4.6925586596  -4.6711686700  -1.4493960377
H   -3.1265705051   2.2566008897  -3.4675548066
H   -3.3780888414   3.2201877008  -1.9910576718
H   -4.7725402184   2.5886781767  -2.8899555891
*